| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L044561
BDB044561
|
BDBM50027186
C#CCN(CCO)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)c2cc1OC
|
C28H29FN6O4S 564.643000 |
MQKDXIHEYWTCLH-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50027186; PubChem:CID11577723
|
Local ready
Direct docking supported
|
|
E3L044562
BDB044562
|
BDBM50027188
COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCOCC1
|
C27H29FN6O4S 552.632000 |
LADMWECVCSKFPZ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50027188; PubChem:CID11548500
|
Local ready
Direct docking supported
|
|
E3L044563
BDB044563
|
BDBM50027189
COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCN(C)CC1
|
C28H32FN7O3S 565.675000 |
SEJVDCGZEHMMFJ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50027189; PubChem:CID11512480
|
Local ready
Direct docking supported
|
|
E3L044564
BDB044564
|
BDBM50027190
CCN(CCO)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)c2cc1OC
|
C27H31FN6O4S 554.648000 |
MFOBAPCLZHKNOA-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50027190; PubChem:CID11504974
|
Local ready
Direct docking supported
|
|
E3L044565
BDB044565
|
BDBM50027191
COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCN1CCC(CCO)CC1
|
C29H33FN6O4S 580.686000 |
YHHMYGXRMGNXTI-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50027191; PubChem:CID11692745
|
Local ready
Direct docking supported
|
|
E3L044566
BDB044566
|
BDBM50027192
COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC[C@H]1CO
|
C28H31FN6O4S 566.659000 |
GOKZEHPYAIHCMO-FQEVSTJZSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50027192; PubChem:CID11527003
|
Local ready
Direct docking supported
|
|
E3L044567
BDB044567
|
BDBM50027228
COc1cc2c(Nc3ncc(SCc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
|
C28H32FN5O3S2 569.728000 |
SXHXFOOINNUEPW-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50027228; PubChem:CID11664170
|
Local ready
Direct docking supported
|
|
E3L044568
BDB044568
|
Glu-Trp-Pro-Arg-Pro-Gln-Ile-Pro-Pro
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
|
C53H78N14O13 1119.292000 |
RDZJYRCUGADIDN-AXPLDACSSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50027353; PubChem:CID44346192
|
Local ready
Direct docking supported
|
|
E3L044569
BDB044569
|
BDBM50027354
C[C@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
|
C10H15NO5 229.232000 |
HZNHVGDPAISWIY-RQJHMYQMSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50027354; PubChem:CID44317193
|
Local ready
Direct docking supported
|
|
E3L044570
BDB044570
|
BDBM50027355
C[C@@H](NC(=O)[C@H](Cc1ccccc1)NP(=O)(O)Oc1ccccc1)C(=O)O
|
C18H21N2O6P 392.348000 |
WTHGJISEXACGFF-CJNGLKHVSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50027355; PubChem:CID44346092
|
Local ready
Direct docking supported
|
|
E3L044571
BDB044571
|
Pro-His-Pro-His-Leu-Leu-Val-Tyr
CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C
|
C57H79N13O11 1122.339000 |
OXTKHZWYROMQLU-UUVJJVFOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50027356; PubChem:CID44346190
|
Local ready
Direct docking supported
|
|
E3L044572
BDB044572
|
BDBM50027357
C[C@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
|
C11H17NO5 243.259000 |
VCEONNJJOZVVIA-SFYZADRCSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50027357; PubChem:CID44317192
|
Local ready
Direct docking supported
|
|
E3L044573
BDB044573
|
BDBM50027358
C[C@H](CC(=O)NO)C(=O)N1CCC[C@H]1C(=O)O
|
C10H16N2O5 244.247000 |
XLCLXNXTEYBZGH-RQJHMYQMSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50027358; PubChem:CID44345978
|
Local ready
Direct docking supported
|
|
E3L044574
BDB044574
|
BDBM50027360
CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)C(C)C
|
C40H75N9O10 842.093000 |
AZCMMOULBWVNBF-ZYILYJJOSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50027360
|
Local ready
Direct docking supported
|
|
E3L044575
BDB044575
|
Pro-His-Pro-His-Phe-Phe-Val-Tyr
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
|
C63H75N13O11 1190.373000 |
LZANPSMBIHLZRC-UNOFDIFTSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50027361; PubChem:CID44346213
|
Local ready
Direct docking supported
|
|
E3L044576
BDB044576
|
BDBM50027362
C[C@H](NP(=O)(O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
|
C14H19N2O6P 342.288000 |
GNGBFOBTYAQKJQ-JQWIXIFHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50027362; PubChem:CID14212866
|
Local ready
Direct docking supported
|
|
E3L044577
BDB044577
|
Pro-His-Pro-His-Leu-Phe-Val-Tyr
CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C
|
C60H77N13O11 1156.356000 |
SGQUWHDGWRVGGP-XPEIQDACSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50027364; PubChem:CID44346214
|
Local ready
Direct docking supported
|
|
E3L044578
BDB044578
|
BDBM50027365
COC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
|
C41H77N9O10 856.120000 |
SVIDSRMYFPDGAN-AIFYXFCHSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50027365
|
Local ready
Direct docking supported
|
|
E3L044579
BDB044579
|
Hydroxyfasudil
O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1
|
C14H17N3O3S 307.375000 |
ZAVGJDAFCZAWSZ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50027431; PubChem:CID3064778
|
Local ready
Direct docking supported
|
|
E3L044580
BDB044580
|
BDBM50027890
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CC(O)CC(CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C
|
C30H46N6O6 586.734000 |
HLLVGQRVFKYVAZ-MGHRLDMGSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50027890
|
Local ready
Direct docking supported
|